USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.29) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 7.346 8.345 -10.145 1.00 0.00 N ATOM 11 CA ILE A 2 8.691 7.796 -10.074 1.00 0.00 C ATOM 12 C ILE A 2 9.521 8.537 -9.034 1.00 0.00 C ATOM 13 O ILE A 2 10.229 7.922 -8.241 1.00 0.00 O ATOM 14 CB ILE A 2 9.327 7.905 -11.460 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.564 6.981 -12.424 1.00 0.00 C ATOM 16 CG2 ILE A 2 10.806 7.519 -11.423 1.00 0.00 C ATOM 17 CD1 ILE A 2 8.664 5.499 -12.006 1.00 0.00 C ATOM 0 HA ILE A 2 8.650 6.750 -9.769 1.00 0.00 H new ATOM 0 HB ILE A 2 9.265 8.939 -11.800 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.516 7.278 -12.457 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.962 7.101 -13.432 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.230 7.607 -12.423 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.339 8.184 -10.743 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.905 6.491 -11.076 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.111 4.883 -12.715 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.710 5.193 -11.998 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.242 5.373 -11.009 1.00 0.00 H new ATOM 29 N LEU A 3 9.418 9.856 -9.045 1.00 0.00 N ATOM 30 CA LEU A 3 10.155 10.688 -8.107 1.00 0.00 C ATOM 31 C LEU A 3 9.747 10.390 -6.666 1.00 0.00 C ATOM 32 O LEU A 3 10.593 10.306 -5.774 1.00 0.00 O ATOM 33 CB LEU A 3 9.872 12.154 -8.451 1.00 0.00 C ATOM 34 CG LEU A 3 10.764 12.584 -9.637 1.00 0.00 C ATOM 35 CD1 LEU A 3 10.079 13.704 -10.409 1.00 0.00 C ATOM 36 CD2 LEU A 3 12.119 13.087 -9.119 1.00 0.00 C ATOM 0 H LEU A 3 8.829 10.375 -9.696 1.00 0.00 H new ATOM 0 HA LEU A 3 11.221 10.477 -8.190 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.820 12.282 -8.707 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.069 12.787 -7.585 1.00 0.00 H new ATOM 0 HG LEU A 3 10.922 11.726 -10.291 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.709 14.007 -11.246 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.119 13.352 -10.786 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.919 14.556 -9.748 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.742 13.388 -9.962 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.962 13.941 -8.460 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.616 12.289 -8.567 1.00 0.00 H new ATOM 48 N ASP A 4 8.447 10.235 -6.455 1.00 0.00 N ATOM 49 CA ASP A 4 7.910 9.956 -5.133 1.00 0.00 C ATOM 50 C ASP A 4 8.430 8.625 -4.598 1.00 0.00 C ATOM 51 O ASP A 4 8.792 8.515 -3.426 1.00 0.00 O ATOM 52 CB ASP A 4 6.385 9.931 -5.229 1.00 0.00 C ATOM 53 CG ASP A 4 5.760 9.645 -3.873 1.00 0.00 C ATOM 54 OD1 ASP A 4 4.546 9.733 -3.779 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.495 9.343 -2.949 1.00 0.00 O ATOM 0 H ASP A 4 7.742 10.299 -7.189 1.00 0.00 H new ATOM 0 HA ASP A 4 8.231 10.733 -4.440 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.025 10.888 -5.605 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.074 9.170 -5.945 1.00 0.00 H new ATOM 60 N ALA A 5 8.453 7.622 -5.469 1.00 0.00 N ATOM 61 CA ALA A 5 8.915 6.293 -5.097 1.00 0.00 C ATOM 62 C ALA A 5 10.391 6.315 -4.699 1.00 0.00 C ATOM 63 O ALA A 5 10.786 5.689 -3.717 1.00 0.00 O ATOM 64 CB ALA A 5 8.708 5.353 -6.287 1.00 0.00 C ATOM 0 H ALA A 5 8.155 7.707 -6.441 1.00 0.00 H new ATOM 0 HA ALA A 5 8.344 5.944 -4.237 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.050 4.352 -6.024 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.649 5.319 -6.544 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.277 5.718 -7.142 1.00 0.00 H new ATOM 70 N ILE A 6 11.191 7.037 -5.471 1.00 0.00 N ATOM 71 CA ILE A 6 12.621 7.142 -5.216 1.00 0.00 C ATOM 72 C ILE A 6 12.888 7.802 -3.866 1.00 0.00 C ATOM 73 O ILE A 6 13.746 7.356 -3.103 1.00 0.00 O ATOM 74 CB ILE A 6 13.245 7.963 -6.347 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.170 7.150 -7.639 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.704 8.292 -6.033 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.487 8.055 -8.829 1.00 0.00 C ATOM 0 H ILE A 6 10.871 7.562 -6.285 1.00 0.00 H new ATOM 0 HA ILE A 6 13.064 6.147 -5.183 1.00 0.00 H new ATOM 0 HB ILE A 6 12.698 8.900 -6.456 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.876 6.321 -7.601 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.176 6.717 -7.752 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.129 8.876 -6.849 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.756 8.868 -5.109 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.269 7.367 -5.916 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.434 7.476 -9.751 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.764 8.869 -8.870 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.490 8.466 -8.716 1.00 0.00 H new ATOM 89 N LYS A 7 12.150 8.863 -3.589 1.00 0.00 N ATOM 90 CA LYS A 7 12.302 9.600 -2.343 1.00 0.00 C ATOM 91 C LYS A 7 12.023 8.698 -1.145 1.00 0.00 C ATOM 92 O LYS A 7 12.759 8.721 -0.158 1.00 0.00 O ATOM 93 CB LYS A 7 11.333 10.787 -2.374 1.00 0.00 C ATOM 94 CG LYS A 7 11.570 11.741 -1.179 1.00 0.00 C ATOM 95 CD LYS A 7 10.612 11.384 -0.049 1.00 0.00 C ATOM 96 CE LYS A 7 10.804 12.334 1.121 1.00 0.00 C ATOM 97 NZ LYS A 7 9.825 11.961 2.172 1.00 0.00 N ATOM 0 H LYS A 7 11.435 9.236 -4.213 1.00 0.00 H new ATOM 0 HA LYS A 7 13.326 9.960 -2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.456 11.335 -3.308 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.306 10.421 -2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.601 11.662 -0.835 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.416 12.775 -1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.583 11.437 -0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.786 10.358 0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.822 12.266 1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.651 13.366 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.082 12.426 3.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.873 12.266 1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.833 10.929 2.304 1.00 0.00 H new ATOM 111 N ALA A 8 10.954 7.917 -1.237 1.00 0.00 N ATOM 112 CA ALA A 8 10.568 7.020 -0.157 1.00 0.00 C ATOM 113 C ALA A 8 11.663 5.994 0.122 1.00 0.00 C ATOM 114 O ALA A 8 11.984 5.705 1.277 1.00 0.00 O ATOM 115 CB ALA A 8 9.270 6.313 -0.554 1.00 0.00 C ATOM 0 H ALA A 8 10.339 7.887 -2.050 1.00 0.00 H new ATOM 0 HA ALA A 8 10.418 7.598 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.966 5.636 0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.488 7.054 -0.719 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.431 5.745 -1.470 1.00 0.00 H new ATOM 121 N ILE A 9 12.222 5.456 -0.949 1.00 0.00 N ATOM 122 CA ILE A 9 13.276 4.457 -0.857 1.00 0.00 C ATOM 123 C ILE A 9 14.527 5.040 -0.203 1.00 0.00 C ATOM 124 O ILE A 9 15.147 4.405 0.653 1.00 0.00 O ATOM 125 CB ILE A 9 13.574 3.964 -2.276 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.352 3.187 -2.775 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.802 3.054 -2.286 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.478 2.936 -4.276 1.00 0.00 C ATOM 0 H ILE A 9 11.960 5.698 -1.905 1.00 0.00 H new ATOM 0 HA ILE A 9 12.953 3.625 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 9 13.780 4.816 -2.924 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.270 2.239 -2.244 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.442 3.749 -2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 9 14.996 2.715 -3.304 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.667 3.605 -1.916 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.621 2.191 -1.645 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.607 2.383 -4.627 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.538 3.890 -4.801 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.379 2.356 -4.473 1.00 0.00 H new ATOM 140 N ALA A 10 14.883 6.253 -0.610 1.00 0.00 N ATOM 141 CA ALA A 10 16.056 6.931 -0.073 1.00 0.00 C ATOM 142 C ALA A 10 15.905 7.170 1.425 1.00 0.00 C ATOM 143 O ALA A 10 16.852 6.998 2.192 1.00 0.00 O ATOM 144 CB ALA A 10 16.230 8.265 -0.803 1.00 0.00 C ATOM 0 H ALA A 10 14.374 6.789 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 10 16.935 6.305 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.105 8.783 -0.411 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.365 8.082 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.344 8.882 -0.650 1.00 0.00 H new ATOM 150 N LYS A 11 14.709 7.568 1.826 1.00 0.00 N ATOM 151 CA LYS A 11 14.422 7.840 3.225 1.00 0.00 C ATOM 152 C LYS A 11 14.652 6.605 4.084 1.00 0.00 C ATOM 153 O LYS A 11 15.263 6.677 5.150 1.00 0.00 O ATOM 154 CB LYS A 11 12.979 8.296 3.334 1.00 0.00 C ATOM 155 CG LYS A 11 12.773 9.023 4.663 1.00 0.00 C ATOM 156 CD LYS A 11 11.432 9.724 4.628 1.00 0.00 C ATOM 157 CE LYS A 11 10.289 8.711 4.620 1.00 0.00 C ATOM 158 NZ LYS A 11 9.039 9.415 5.008 1.00 0.00 N ATOM 0 H LYS A 11 13.917 7.711 1.199 1.00 0.00 H new ATOM 0 HA LYS A 11 15.093 8.618 3.588 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.732 8.957 2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.310 7.438 3.269 1.00 0.00 H new ATOM 0 HG2 LYS A 11 12.808 8.315 5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.573 9.745 4.827 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.337 10.379 5.494 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.370 10.356 3.742 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.183 8.266 3.631 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.498 7.897 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.247 8.741 5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.150 9.820 5.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.844 10.177 4.328 1.00 0.00 H new ATOM 172 N ALA A 12 14.151 5.484 3.598 1.00 0.00 N ATOM 173 CA ALA A 12 14.279 4.213 4.301 1.00 0.00 C ATOM 174 C ALA A 12 15.744 3.805 4.428 1.00 0.00 C ATOM 175 O ALA A 12 16.178 3.319 5.475 1.00 0.00 O ATOM 176 CB ALA A 12 13.503 3.145 3.528 1.00 0.00 C ATOM 0 H ALA A 12 13.647 5.425 2.713 1.00 0.00 H new ATOM 0 HA ALA A 12 13.873 4.317 5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.590 2.188 4.043 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.453 3.431 3.468 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.913 3.054 2.522 1.00 0.00 H new ATOM 182 N ALA A 13 16.487 4.008 3.352 1.00 0.00 N ATOM 183 CA ALA A 13 17.901 3.667 3.314 1.00 0.00 C ATOM 184 C ALA A 13 18.697 4.486 4.327 1.00 0.00 C ATOM 185 O ALA A 13 19.616 3.971 4.963 1.00 0.00 O ATOM 186 CB ALA A 13 18.435 3.927 1.907 1.00 0.00 C ATOM 0 H ALA A 13 16.131 4.411 2.485 1.00 0.00 H new ATOM 0 HA ALA A 13 18.014 2.614 3.573 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.495 3.675 1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.889 3.313 1.191 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.303 4.980 1.657 1.00 0.00 H new ATOM 192 N GLY A 14 18.335 5.755 4.472 1.00 0.00 N ATOM 193 CA GLY A 14 19.021 6.632 5.412 1.00 0.00 C ATOM 194 C GLY A 14 20.497 6.756 5.054 1.00 0.00 C ATOM 195 O GLY A 14 21.306 5.912 5.438 1.00 0.00 O ATOM 0 H GLY A 14 17.575 6.197 3.954 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.556 7.618 5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.919 6.240 6.424 1.00 0.00 H new